Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 34: Poster session II

MM 34.29: Poster

Dienstag, 21. März 2017, 18:30–20:30, P4

Computational thermodynamics applied to battery materials — •Sebastian Schwalbe1, Kai Trepte2, and Jens Kortus11TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany — 2Technische Universität Dresden, Theoretical Chemistry, Germany

From the computational point of view battery materials (e.g. LixSiy, LixSny or FePO4) are numerically very demanding, as they are described by large unit cells with up to hundreds of atoms. We present ab-initio thermodynamic data sets (e.g. isobaric heat capacities) calculated in the framework of density functional theory and the quasi-harmonic approximation. Further, we used force-field potentials to reproduce ab-initio thermodynamic data reducing computational time [1]. Our goal is the construction of the phase diagram based on calculation without the need of experimental input.

Schwalbe et al., arXiv preprint arXiv:1610.08991

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